methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C19H19N3O4S — CID 153430862

IUPACmethyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C(=O)[C@@H](N)C(C)C)c3ccccc23)n1
InChIInChI=1S/C19H19N3O4S/c1-10(2)15(20)18(24)22-8-12(11-6-4-5-7-14(11)22)16(23)17-21-13(9-27-17)19(25)26-3/h4-10,15H,20H2,1-3H3/t15-/m0/s1
InChIKeyXBPQUTPAYUPQJC-HNNXBMFYSA-N
MW385.45 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 153430862) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID153430862
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(C(=O)[C@@H](N)C(C)C)c3ccccc23)n1
InChIInChI=1S/C19H19N3O4S/c1-10(2)15(20)18(24)22-8-12(11-6-4-5-7-14(11)22)16(23)17-21-13(9-27-17)19(25)26-3/h4-10,15H,20H2,1-3H3/t15-/m0/s1
InChIKeyXBPQUTPAYUPQJC-HNNXBMFYSA-N
XLogP2.74
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
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CID 952050
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
ITE-CONHMe
CID 118656024
N-cyclohexyl-2-[3-(2-thienylcarbonyl)-1H-indol-1-yl]acetamide
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N-(2-methoxyethyl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]acetamide
CID 2201317
[3-((R)-2-Pyridin-3-yl-thiazolidine-4-carbonyl)-indol-1-yl]-acetic acid ethyl ester
CID 10092094
3-((R)-2-Pyridin-3-yl-thiazolidine-4-carbonyl)-indole-1-carboxylic acid methyl ester
CID 10338961
Ethyl 2-[[2-[3-(2-anilino-2-oxoacetyl)indol-1-yl]acetyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 145953534
Indolokine A5
CID 23651846
2-[1-[2-(diethylamino)-2-oxoethyl]indol-3-yl]-2-oxo-N-(thiophen-2-ylmethyl)acetamide
CID 7162276
2-(1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)-2-oxo-N-(thiophen-2-ylmethyl)acetamide
CID 4278105

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 153430862) is methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(C(=O)[C@@H](N)C(C)C)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XBPQUTPAYUPQJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-10(2)15(20)18(24)22-8-12(11-6-4-5-7-14(11)22)16(23)17-21-13(9-27-17)19(25)26-3/h4-10,15H,20H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2S)-2-amino-3-methylbutanoyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 153430862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).